Detailed information for compound 428266

Basic information

Technical information
  • TDR Targets ID: 428266
  • Name: (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazo l-4-yl)methoxy]phenyl]methyl]-3-propoxyiminob utanoic acid
  • MW: 402.484 | Formula: C22H30N2O5
  • H donors: 1 H acceptors: 3 LogP: 4.59 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCO/N=C(/C(C(=O)O)Cc1ccc(cc1)OCc1nc(oc1C)C(C)C)\C
  • InChi: 1S/C22H30N2O5/c1-6-11-28-24-15(4)19(22(25)26)12-17-7-9-18(10-8-17)27-13-20-16(5)29-21(23-20)14(2)3/h7-10,14,19H,6,11-13H2,1-5H3,(H,25,26)/b24-15+
  • InChiKey: AYVUYHUXEIXGSQ-BUVRLJJBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3E)-2-[[4-[(2-isopropyl-5-methyl-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyimino-butanoic acid
  • (3E)-2-[[4-[(2-isopropyl-5-methyl-4-oxazolyl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
  • (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyimino-butanoic acid
  • (3E)-2-[4-[(2-isopropyl-5-methyl-oxazol-4-yl)methoxy]benzyl]-3-propyloximino-butyric acid
  • (3E)-2-[4-[(2-isopropyl-5-methyl-oxazol-4-yl)methoxy]benzyl]-3-propoxyimino-butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Toxoplasma gondii PAN domain-containing protein 0.1302 0.6418 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.0378 0.0409
Loa Loa (eye worm) hypothetical protein 0.0431 0.0966 0.1044
Loa Loa (eye worm) hypothetical protein 0.0338 0.0378 0.0409
Leishmania major hypothetical protein, conserved 0.0716 0.2747 0.5
Brugia malayi Protein kinase domain containing protein 0.0716 0.2747 0.2734
Schistosoma mansoni hypothetical protein 0.0338 0.0378 0.0081
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0338 0.0378 0.0081
Echinococcus multilocularis tissue type plasminogen activator 0.0716 0.2747 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0519 0.1517 0.4808
Schistosoma mansoni hypothetical protein 0.0338 0.0378 0.0081
Onchocerca volvulus 0.0338 0.0378 0.0087
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0519 0.1517 0.136
Mycobacterium ulcerans hypothetical protein 0.0338 0.0378 0.5
Toxoplasma gondii PAN domain-containing protein 0.1302 0.6418 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0519 0.1517 0.1255
Brugia malayi Trypsin family protein 0.0338 0.0378 0.0087
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0338 0.0378 0.0081
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Loa Loa (eye worm) hypothetical protein 0.0716 0.2747 0.297
Schistosoma mansoni hypothetical protein 0.0716 0.2747 0.2523
Plasmodium falciparum cysteine repeat modular protein 1 0.0716 0.2747 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0338 0.0378 0.0081
Brugia malayi hypothetical protein 0.0338 0.0378 0.0087
Loa Loa (eye worm) hypothetical protein 0.0338 0.0378 0.0409
Loa Loa (eye worm) hypothetical protein 0.0325 0.03 0.0324
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1753 0.9249 0.9226
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0338 0.0378 0.0087
Onchocerca volvulus 0.1753 0.9249 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.0378 0.0409
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Brugia malayi prolyl oligopeptidase family protein 0.0519 0.1517 0.136
Onchocerca volvulus 0.1416 0.7134 0.7636
Loa Loa (eye worm) hypothetical protein 0.1753 0.9249 1
Brugia malayi Trypsin family protein 0.0338 0.0378 0.0087
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Onchocerca volvulus 0.0431 0.0966 0.0744
Onchocerca volvulus 0.0338 0.0378 0.0087
Brugia malayi Trypsin-like protease protein 5 0.0338 0.0378 0.0087
Brugia malayi Kringle domain containing protein 0.0716 0.2747 0.2734
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0338 0.0378 0.0081
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0716 0.2747 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0716 0.2747 0.297
Onchocerca volvulus 0.0338 0.0378 0.0087
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0427 0.0937 0.0656
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Echinococcus granulosus tissue type plasminogen activator 0.0716 0.2747 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0375 0.0613 0.0322
Loa Loa (eye worm) trypsin family protein 0.0338 0.0378 0.0409
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Loa Loa (eye worm) prolyl oligopeptidase 0.0519 0.1517 0.164
Onchocerca volvulus 0.0338 0.0378 0.0087
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Onchocerca volvulus 0.0338 0.0378 0.0087
Brugia malayi Muscle positioning protein 4 0.0431 0.0966 0.0744
Loa Loa (eye worm) DOMON domain-containing protein 0.0325 0.03 0.0324
Brugia malayi Trypsin family protein 0.0338 0.0378 0.0087
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0519 0.1517 0.4808
Loa Loa (eye worm) hypothetical protein 0.1753 0.9249 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.0378 0.0409
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0338 0.0378 0.0081
Schistosoma mansoni cercarial elastase (S01 family) 0.0338 0.0378 0.0081
Onchocerca volvulus 0.0716 0.2747 0.2734
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0398 0.0758 0.0472
Trypanosoma cruzi hypothetical protein, conserved 0.0716 0.2747 0.5
Brugia malayi Trypsin family protein 0.1753 0.9249 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5 nM Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 17157019
EC50 (functional) = 5 nM Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 17157019
EC50 (functional) = 105 nM Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 17157019
EC50 (functional) = 105 nM Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 17157019

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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